the energetic, check of derived boron nitride nano-cage with (hmx) in different conditions of temperature by density functional theory method

the energetic, check of derived boron nitride nano-cage with (hmx) in different conditions of temperature by density functional theory method

in this study the synthesise of the derivative of boron nitride nano- cages with energetic material (hmx) in different conditions of temperature , density functional theory methods were studied . for this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of them . the values of δh, δg, δs the reaction at different temperatures for different products together, these parameters in the raw material is obtained . and finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated .